2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide

C24H27N7O2 — CID 58014753

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C24H27N7O2/c1-17(32)30-11-13-31(14-12-30)20-9-7-19(8-10-20)28-24-27-16-21(22(25)33)23(29-24)26-15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H2,25,33)(H2,26,27,28,29)
InChIKeyOOLHGIXQKHOIBU-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.60
Rot. Bonds7

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide (PubChem CID 58014753) has the molecular formula C24H27N7O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide
PubChem CID58014753
Molecular FormulaC24H27N7O2
Molecular Weight445.53 g/mol
Exact Mass445.22
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1
InChIInChI=1S/C24H27N7O2/c1-17(32)30-11-13-31(14-12-30)20-9-7-19(8-10-20)28-24-27-16-21(22(25)33)23(29-24)26-15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H2,25,33)(H2,26,27,28,29)
InChIKeyOOLHGIXQKHOIBU-UHFFFAOYSA-N
XLogP2.60
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide (CID 58014753) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCc4ccccc4)n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide?
The InChIKey is OOLHGIXQKHOIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O2/c1-17(32)30-11-13-31(14-12-30)20-9-7-19(8-10-20)28-24-27-16-21(22(25)33)23(29-24)26-15-18-5-3-2-4-6-18/h2-10,16H,11-15H2,1H3,(H2,25,33)(H2,26,27,28,29).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(benzylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58014753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).